2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H21F3N4O4 — CID 27849496

IUPAC2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)16-6-2-3-7-17(16)25-19(29)14-26-9-11-27(12-10-26)20(30)13-15-5-1-4-8-18(15)28(31)32/h1-8H,9-14H2,(H,25,29)
InChIKeyKBXNAAFLTPHHSB-UHFFFAOYSA-N
MW450.42 g/mol
LogP2.94
Rot. Bonds6

About 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 27849496) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID27849496
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O4/c22-21(23,24)16-6-2-3-7-17(16)25-19(29)14-26-9-11-27(12-10-26)20(30)13-15-5-1-4-8-18(15)28(31)32/h1-8H,9-14H2,(H,25,29)
InChIKeyKBXNAAFLTPHHSB-UHFFFAOYSA-N
XLogP2.94
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[(1S,2S)-2-nitrocyclopropanecarbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 51951038
2-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17497037
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25354746
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39933397
2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547623
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 37404298
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
N-(2-ethylphenyl)-2-[4-[2-[2-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]acetamide
CID 39015022
2-[4-[3-(3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849605

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 27849496) is 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KBXNAAFLTPHHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-21(23,24)16-6-2-3-7-17(16)25-19(29)14-26-9-11-27(12-10-26)20(30)13-15-5-1-4-8-18(15)28(31)32/h1-8H,9-14H2,(H,25,29).
What are the key properties of 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 450.42 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 27849496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).